1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C25H29FN4O5 — CID 59793571

IUPAC1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC(C)OC(C)C3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O5/c1-16-14-29(15-17(2)35-16)23-7-5-20(30(33)34)13-21(23)25(32)28-10-8-27(9-11-28)24-6-4-19(18(3)31)12-22(24)26/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
InChIKeyMKWWDZIWGQMQFY-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.51
Rot. Bonds5

About 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 59793571) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID59793571
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC(C)OC(C)C3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O5/c1-16-14-29(15-17(2)35-16)23-7-5-20(30(33)34)13-21(23)25(32)28-10-8-27(9-11-28)24-6-4-19(18(3)31)12-22(24)26/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
InChIKeyMKWWDZIWGQMQFY-UHFFFAOYSA-N
XLogP3.51
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59853645
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 141113102
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
CID 174497103
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 59793571) is 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC(C)OC(C)C3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is MKWWDZIWGQMQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-16-14-29(15-17(2)35-16)23-7-5-20(30(33)34)13-21(23)25(32)28-10-8-27(9-11-28)24-6-4-19(18(3)31)12-22(24)26/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 484.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 59793571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).